5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

C10H9ClO4S2 — CID 117176148

IUPAC5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCS(=O)(=O)CC1=Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C10H9ClO4S2/c1-16(12,13)6-9-5-7-4-8(11)2-3-10(7)17(9,14)15/h2-5H,6H2,1H3
InChIKeyIVMUXQBLMBKIJB-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.51
Rot. Bonds2

About 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide

5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (PubChem CID 117176148) has the molecular formula C10H9ClO4S2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
PubChem CID117176148
Molecular FormulaC10H9ClO4S2
Molecular Weight292.77 g/mol
Exact Mass291.96
IUPAC Name5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide
SMILESCS(=O)(=O)CC1=Cc2cc(Cl)ccc2S1(=O)=O
InChIInChI=1S/C10H9ClO4S2/c1-16(12,13)6-9-5-7-4-8(11)2-3-10(7)17(9,14)15/h2-5H,6H2,1H3
InChIKeyIVMUXQBLMBKIJB-UHFFFAOYSA-N
XLogP1.51
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117121311
5-chloro-2-(pyrrolidin-1-ylmethyl)-1-benzothiophene 1,1-dioxide
CID 117176118
2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
[2-(methylsulfonylmethyl)-1,1-dioxo-1-benzothiophen-4-yl]methanamine
CID 117172472
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117195887
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 19429658
N-[(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methyl]butan-1-amine
CID 19429650
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
(2,4-dichlorophenyl)-imino-methyl-oxo-λ6-sulfane
CID 125424590
(4-chlorophenyl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 18779913

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The IUPAC name of 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide (CID 117176148) is 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is CS(=O)(=O)CC1=Cc2cc(Cl)ccc2S1(=O)=O.
What is the InChIKey of 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
The InChIKey is IVMUXQBLMBKIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4S2/c1-16(12,13)6-9-5-7-4-8(11)2-3-10(7)17(9,14)15/h2-5H,6H2,1H3.
What are the key properties of 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide?
5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide has a molecular weight of 292.77 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(methylsulfonylmethyl)-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117176148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).